[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate

C56H82O10 — CID 130390499

About [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate (PubChem CID 130390499) has the molecular formula C56H82O10 and a molecular weight of 915.26 g/mol. Its IUPAC name is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate.

Molecular Properties

• Compound Name: [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate
• PubChem CID: 130390499
• Molecular Formula: C56H82O10
• Molecular Weight: 915.26 g/mol
• Exact Mass: 914.59
• IUPAC Name: [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate
• SMILES: COCC(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COC(=O)CCc1cc(C(C)(C)C)c2c(c1)C(C)(C)O2
• InChI: InChI=1S/C56H82O10/c1-50(2,3)38-25-35(26-39(47(38)60)51(4,5)6)19-22-44(57)63-32-56(31-62-18,33-64-45(58)23-20-36-27-40(52(7,8)9)48(61)41(28-36)53(10,11)12)34-65-46(59)24-21-37-29-42(54(13,14)15)49-43(30-37)55(16,17)66-49/h25-30,60-61H,19-24,31-34H2,1-18H3
• InChIKey: VHFFYGJOHRCTCF-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 137.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.26
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate?

The IUPAC name of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate (CID 130390499) is [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate.

What is the SMILES notation for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate?

The canonical SMILES for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate is COCC(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)COC(=O)CCc1cc(C(C)(C)C)c2c(c1)C(C)(C)O2.

What is the InChIKey of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate?

The InChIKey is VHFFYGJOHRCTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H82O10/c1-50(2,3)38-25-35(26-39(47(38)60)51(4,5)6)19-22-44(57)63-32-56(31-62-18,33-64-45(58)23-20-36-27-40(52(7,8)9)48(61)41(28-36)53(10,11)12)34-65-46(59)24-21-37-29-42(54(13,14)15)49-43(30-37)55(16,17)66-49/h25-30,60-61H,19-24,31-34H2,1-18H3.

What are the key properties of [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate?

[2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate has a molecular weight of 915.26 g/mol, XLogP of 11.67, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxymethyl]-3-methoxypropyl] 3-(5-tert-butyl-8,8-dimethyl-7-oxabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)propanoate is sourced from PubChem (CID 130390499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).